USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -127:sc= 0.0787 (180deg=-0.145) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0957) USER MOD Single : A 5 LYS NZ :NH3+ -125:sc= 0.0381 (180deg=-1.41!) USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.338 (180deg=-0.792) USER MOD Single : A 11 HIS : no HD1:sc= -3.32! K(o=-3.3!,f=-4.3) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -167:sc= -0.0713 (180deg=-0.391) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 140:sc= 1.98 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot 179:sc= 0.394 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.960 -12.212 4.576 1.00 0.00 N ATOM 2 CA LYS A 1 -5.829 -11.640 5.346 1.00 0.00 C ATOM 3 C LYS A 1 -4.595 -11.448 4.466 1.00 0.00 C ATOM 4 O LYS A 1 -4.549 -11.958 3.342 1.00 0.00 O ATOM 5 CB LYS A 1 -5.501 -12.459 6.614 1.00 0.00 C ATOM 6 CG LYS A 1 -6.741 -12.655 7.501 1.00 0.00 C ATOM 7 CD LYS A 1 -6.464 -13.055 8.959 1.00 0.00 C ATOM 8 CE LYS A 1 -5.871 -14.451 9.203 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.402 -14.493 9.009 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.802 -11.614 4.700 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.709 -12.252 3.568 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.164 -13.172 4.920 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.150 -10.656 5.688 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.102 -13.432 6.326 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.723 -11.951 7.184 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.315 -11.728 7.501 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.371 -13.420 7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.784 -12.319 9.388 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.400 -12.984 9.513 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.108 -14.769 10.218 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.343 -15.164 8.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.029 -15.391 9.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.183 -14.418 7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.962 -13.700 9.518 1.00 0.00 H new ATOM 25 N GLY A 2 -3.605 -10.684 4.940 1.00 0.00 N ATOM 26 CA GLY A 2 -2.335 -10.406 4.251 1.00 0.00 C ATOM 27 C GLY A 2 -1.945 -8.925 4.277 1.00 0.00 C ATOM 28 O GLY A 2 -1.554 -8.406 5.328 1.00 0.00 O ATOM 0 H GLY A 2 -3.666 -10.224 5.848 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.542 -10.992 4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.411 -10.737 3.215 1.00 0.00 H new ATOM 32 N CYS A 3 -2.065 -8.266 3.120 1.00 0.00 N ATOM 33 CA CYS A 3 -1.935 -6.823 2.931 1.00 0.00 C ATOM 34 C CYS A 3 -3.160 -6.100 3.530 1.00 0.00 C ATOM 35 O CYS A 3 -4.112 -6.683 4.062 1.00 0.00 O ATOM 36 CB CYS A 3 -1.761 -6.539 1.416 1.00 0.00 C ATOM 37 SG CYS A 3 -1.331 -4.805 0.995 1.00 0.00 S ATOM 0 H CYS A 3 -2.266 -8.753 2.246 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.058 -6.441 3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.983 -7.195 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.686 -6.802 0.904 1.00 0.00 H new ATOM 42 N TRP A 4 -3.128 -4.789 3.386 1.00 0.00 N ATOM 43 CA TRP A 4 -4.197 -3.842 3.671 1.00 0.00 C ATOM 44 C TRP A 4 -4.945 -3.435 2.400 1.00 0.00 C ATOM 45 O TRP A 4 -6.174 -3.359 2.433 1.00 0.00 O ATOM 46 CB TRP A 4 -3.521 -2.652 4.335 1.00 0.00 C ATOM 47 CG TRP A 4 -4.070 -1.297 4.114 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.329 -0.846 4.312 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.319 -0.186 3.589 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.392 0.478 3.916 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.176 0.935 3.458 1.00 0.00 C ATOM 52 CE3 TRP A 4 -1.985 -0.054 3.182 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.714 2.145 2.930 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.535 1.134 2.616 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.389 2.240 2.478 1.00 0.00 C ATOM 0 H TRP A 4 -2.291 -4.319 3.040 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.955 -4.280 4.320 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.518 -2.834 5.410 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.481 -2.642 4.010 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.149 -1.423 4.713 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.237 1.047 3.958 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.301 -0.880 3.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.372 2.999 2.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.512 1.207 2.277 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.030 3.154 2.029 1.00 0.00 H new ATOM 66 N LYS A 5 -4.237 -3.210 1.282 1.00 0.00 N ATOM 67 CA LYS A 5 -4.820 -2.695 0.025 1.00 0.00 C ATOM 68 C LYS A 5 -4.672 -3.631 -1.173 1.00 0.00 C ATOM 69 O LYS A 5 -5.511 -3.575 -2.073 1.00 0.00 O ATOM 70 CB LYS A 5 -4.324 -1.256 -0.237 1.00 0.00 C ATOM 71 CG LYS A 5 -3.015 -1.065 -1.027 1.00 0.00 C ATOM 72 CD LYS A 5 -3.078 -1.195 -2.568 1.00 0.00 C ATOM 73 CE LYS A 5 -3.959 -0.190 -3.330 1.00 0.00 C ATOM 74 NZ LYS A 5 -5.388 -0.595 -3.355 1.00 0.00 N ATOM 0 H LYS A 5 -3.233 -3.381 1.221 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.901 -2.656 0.163 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.113 -0.724 -0.769 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.204 -0.765 0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.622 -0.077 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.292 -1.793 -0.659 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.062 -1.112 -2.954 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.429 -2.199 -2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.871 0.792 -2.865 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.594 -0.093 -4.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.720 -0.635 -4.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.491 -1.533 -2.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.955 0.098 -2.826 1.00 0.00 H new ATOM 88 N CYS A 6 -3.629 -4.466 -1.193 1.00 0.00 N ATOM 89 CA CYS A 6 -3.242 -5.281 -2.346 1.00 0.00 C ATOM 90 C CYS A 6 -4.060 -6.571 -2.430 1.00 0.00 C ATOM 91 O CYS A 6 -4.656 -6.871 -3.464 1.00 0.00 O ATOM 92 CB CYS A 6 -1.737 -5.581 -2.287 1.00 0.00 C ATOM 93 SG CYS A 6 -0.835 -4.027 -2.134 1.00 0.00 S ATOM 0 H CYS A 6 -3.016 -4.596 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.455 -4.714 -3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.515 -6.230 -1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.423 -6.112 -3.186 1.00 0.00 H new ATOM 98 N GLY A 7 -4.088 -7.292 -1.310 1.00 0.00 N ATOM 99 CA GLY A 7 -4.872 -8.499 -1.074 1.00 0.00 C ATOM 100 C GLY A 7 -4.078 -9.801 -0.977 1.00 0.00 C ATOM 101 O GLY A 7 -4.609 -10.858 -1.329 1.00 0.00 O ATOM 0 H GLY A 7 -3.530 -7.032 -0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.434 -8.369 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.600 -8.599 -1.879 1.00 0.00 H new ATOM 105 N LYS A 8 -2.812 -9.734 -0.544 1.00 0.00 N ATOM 106 CA LYS A 8 -1.813 -10.811 -0.624 1.00 0.00 C ATOM 107 C LYS A 8 -0.901 -10.815 0.609 1.00 0.00 C ATOM 108 O LYS A 8 -0.607 -9.738 1.121 1.00 0.00 O ATOM 109 CB LYS A 8 -0.939 -10.580 -1.866 1.00 0.00 C ATOM 110 CG LYS A 8 -1.666 -10.093 -3.135 1.00 0.00 C ATOM 111 CD LYS A 8 -0.735 -9.894 -4.337 1.00 0.00 C ATOM 112 CE LYS A 8 -0.055 -8.518 -4.430 1.00 0.00 C ATOM 113 NZ LYS A 8 0.777 -8.182 -3.256 1.00 0.00 N ATOM 0 H LYS A 8 -2.438 -8.891 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.338 -11.765 -0.678 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.170 -9.851 -1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.428 -11.513 -2.102 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.439 -10.814 -3.400 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.170 -9.151 -2.916 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.039 -10.661 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.309 -10.058 -5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.568 -8.491 -5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.821 -7.752 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.431 -7.412 -3.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.165 -7.878 -2.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.321 -9.019 -2.965 1.00 0.00 H new ATOM 127 N GLU A 9 -0.359 -11.956 1.038 1.00 0.00 N ATOM 128 CA GLU A 9 0.621 -12.035 2.150 1.00 0.00 C ATOM 129 C GLU A 9 2.049 -11.586 1.766 1.00 0.00 C ATOM 130 O GLU A 9 3.039 -12.269 2.033 1.00 0.00 O ATOM 131 CB GLU A 9 0.633 -13.429 2.801 1.00 0.00 C ATOM 132 CG GLU A 9 -0.673 -13.817 3.496 1.00 0.00 C ATOM 133 CD GLU A 9 -0.407 -14.984 4.449 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.044 -16.056 3.988 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.538 -14.819 5.689 1.00 0.00 O ATOM 0 H GLU A 9 -0.582 -12.863 0.628 1.00 0.00 H new ATOM 0 HA GLU A 9 0.272 -11.313 2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.856 -14.172 2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.443 -13.469 3.529 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.073 -12.966 4.047 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.423 -14.099 2.757 1.00 0.00 H new ATOM 142 N GLY A 10 2.176 -10.415 1.142 1.00 0.00 N ATOM 143 CA GLY A 10 3.471 -9.800 0.845 1.00 0.00 C ATOM 144 C GLY A 10 4.057 -9.089 2.067 1.00 0.00 C ATOM 145 O GLY A 10 5.196 -9.360 2.460 1.00 0.00 O ATOM 0 H GLY A 10 1.379 -9.863 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.167 -10.566 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.356 -9.086 0.030 1.00 0.00 H new ATOM 149 N HIS A 11 3.273 -8.199 2.684 1.00 0.00 N ATOM 150 CA HIS A 11 3.667 -7.396 3.848 1.00 0.00 C ATOM 151 C HIS A 11 2.451 -6.655 4.431 1.00 0.00 C ATOM 152 O HIS A 11 1.323 -6.814 3.968 1.00 0.00 O ATOM 153 CB HIS A 11 4.757 -6.375 3.445 1.00 0.00 C ATOM 154 CG HIS A 11 4.474 -5.663 2.150 1.00 0.00 C ATOM 155 ND1 HIS A 11 5.321 -5.505 1.077 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.332 -4.984 1.854 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.693 -4.754 0.160 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.462 -4.462 0.573 1.00 0.00 N ATOM 0 H HIS A 11 2.318 -8.011 2.379 1.00 0.00 H new ATOM 0 HA HIS A 11 4.066 -8.067 4.609 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.861 -5.636 4.240 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.713 -6.892 3.363 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.475 -4.871 2.501 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.124 -4.433 -0.777 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.750 -3.953 0.049 1.00 0.00 H new ATOM 166 N GLN A 12 2.713 -5.778 5.393 1.00 0.00 N ATOM 167 CA GLN A 12 1.792 -4.857 6.043 1.00 0.00 C ATOM 168 C GLN A 12 1.970 -3.431 5.530 1.00 0.00 C ATOM 169 O GLN A 12 2.857 -3.125 4.742 1.00 0.00 O ATOM 170 CB GLN A 12 2.065 -4.956 7.545 1.00 0.00 C ATOM 171 CG GLN A 12 0.993 -5.704 8.347 1.00 0.00 C ATOM 172 CD GLN A 12 1.531 -6.074 9.725 1.00 0.00 C ATOM 173 OE1 GLN A 12 2.108 -7.138 9.927 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.409 -5.229 10.722 1.00 0.00 N ATOM 0 H GLN A 12 3.657 -5.686 5.769 1.00 0.00 H new ATOM 0 HA GLN A 12 0.758 -5.121 5.821 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.023 -5.454 7.694 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.164 -3.948 7.949 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.105 -5.081 8.450 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.690 -6.605 7.813 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.934 -4.338 10.580 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.790 -5.464 11.639 1.00 0.00 H new ATOM 183 N MET A 13 1.116 -2.534 6.013 1.00 0.00 N ATOM 184 CA MET A 13 0.959 -1.168 5.521 1.00 0.00 C ATOM 185 C MET A 13 2.241 -0.351 5.586 1.00 0.00 C ATOM 186 O MET A 13 2.469 0.432 4.673 1.00 0.00 O ATOM 187 CB MET A 13 -0.184 -0.466 6.262 1.00 0.00 C ATOM 188 CG MET A 13 -1.358 -1.391 6.567 1.00 0.00 C ATOM 189 SD MET A 13 -1.202 -2.369 8.083 1.00 0.00 S ATOM 190 CE MET A 13 -2.779 -3.251 8.062 1.00 0.00 C ATOM 0 H MET A 13 0.489 -2.747 6.789 1.00 0.00 H new ATOM 0 HA MET A 13 0.709 -1.241 4.463 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.197 -0.052 7.196 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.537 0.373 5.662 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.265 -0.790 6.634 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.489 -2.073 5.727 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.948 -3.718 9.032 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.586 -2.549 7.852 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.756 -4.019 7.289 1.00 0.00 H new ATOM 200 N LYS A 14 3.087 -0.576 6.598 1.00 0.00 N ATOM 201 CA LYS A 14 4.405 0.067 6.724 1.00 0.00 C ATOM 202 C LYS A 14 5.364 -0.313 5.599 1.00 0.00 C ATOM 203 O LYS A 14 6.278 0.463 5.322 1.00 0.00 O ATOM 204 CB LYS A 14 5.015 -0.290 8.088 1.00 0.00 C ATOM 205 CG LYS A 14 4.470 0.559 9.251 1.00 0.00 C ATOM 206 CD LYS A 14 4.382 -0.202 10.589 1.00 0.00 C ATOM 207 CE LYS A 14 2.962 -0.513 11.093 1.00 0.00 C ATOM 208 NZ LYS A 14 2.166 -1.276 10.108 1.00 0.00 N ATOM 0 H LYS A 14 2.875 -1.217 7.363 1.00 0.00 H new ATOM 0 HA LYS A 14 4.253 1.144 6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.824 -1.342 8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.097 -0.167 8.036 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.109 1.432 9.382 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.478 0.926 8.987 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.924 -1.142 10.486 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.898 0.382 11.351 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.026 -1.080 12.022 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.449 0.421 11.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.218 -1.460 10.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.080 -0.726 9.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.639 -2.180 9.905 1.00 0.00 H new ATOM 222 N ASP A 15 5.166 -1.466 4.955 1.00 0.00 N ATOM 223 CA ASP A 15 5.953 -1.923 3.798 1.00 0.00 C ATOM 224 C ASP A 15 5.204 -1.732 2.462 1.00 0.00 C ATOM 225 O ASP A 15 5.832 -1.515 1.419 1.00 0.00 O ATOM 226 CB ASP A 15 6.425 -3.361 4.044 1.00 0.00 C ATOM 227 CG ASP A 15 7.894 -3.454 4.483 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.279 -2.713 5.422 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.673 -4.257 3.909 1.00 0.00 O ATOM 0 H ASP A 15 4.438 -2.126 5.227 1.00 0.00 H new ATOM 0 HA ASP A 15 6.839 -1.296 3.697 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.796 -3.816 4.808 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.289 -3.941 3.132 1.00 0.00 H new ATOM 234 N CYS A 16 3.872 -1.733 2.499 1.00 0.00 N ATOM 235 CA CYS A 16 3.005 -1.476 1.361 1.00 0.00 C ATOM 236 C CYS A 16 2.926 0.027 1.063 1.00 0.00 C ATOM 237 O CYS A 16 3.544 0.509 0.121 1.00 0.00 O ATOM 238 CB CYS A 16 1.648 -2.146 1.635 1.00 0.00 C ATOM 239 SG CYS A 16 0.639 -2.310 0.151 1.00 0.00 S ATOM 0 H CYS A 16 3.353 -1.920 3.357 1.00 0.00 H new ATOM 0 HA CYS A 16 3.407 -1.914 0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.816 -3.133 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.103 -1.563 2.377 1.00 0.00 H new ATOM 244 N THR A 17 2.225 0.788 1.904 1.00 0.00 N ATOM 245 CA THR A 17 1.820 2.195 1.711 1.00 0.00 C ATOM 246 C THR A 17 0.915 2.463 0.503 1.00 0.00 C ATOM 247 O THR A 17 0.488 3.596 0.328 1.00 0.00 O ATOM 248 CB THR A 17 2.981 3.213 1.785 1.00 0.00 C ATOM 249 OG1 THR A 17 3.750 3.346 0.608 1.00 0.00 O ATOM 250 CG2 THR A 17 3.991 2.870 2.864 1.00 0.00 C ATOM 0 H THR A 17 1.900 0.421 2.799 1.00 0.00 H new ATOM 0 HA THR A 17 1.195 2.367 2.587 1.00 0.00 H new ATOM 0 HB THR A 17 2.443 4.140 1.984 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.972 4.290 0.467 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.784 3.618 2.871 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.496 2.857 3.835 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.420 1.888 2.662 1.00 0.00 H new ATOM 258 N GLU A 18 0.531 1.467 -0.304 1.00 0.00 N ATOM 259 CA GLU A 18 0.121 1.690 -1.701 1.00 0.00 C ATOM 260 C GLU A 18 -1.353 2.090 -1.940 1.00 0.00 C ATOM 261 O GLU A 18 -1.884 1.818 -3.015 1.00 0.00 O ATOM 262 CB GLU A 18 0.450 0.467 -2.576 1.00 0.00 C ATOM 263 CG GLU A 18 1.893 0.000 -2.626 1.00 0.00 C ATOM 264 CD GLU A 18 2.852 0.965 -3.338 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.062 2.130 -2.925 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.438 0.546 -4.364 1.00 0.00 O ATOM 0 H GLU A 18 0.495 0.490 -0.013 1.00 0.00 H new ATOM 0 HA GLU A 18 0.707 2.563 -1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.160 -0.367 -2.229 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.135 0.690 -3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.246 -0.156 -1.607 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.931 -0.966 -3.129 1.00 0.00 H new ATOM 273 N ARG A 19 -2.000 2.739 -0.965 1.00 0.00 N ATOM 274 CA ARG A 19 -3.380 3.273 -0.913 1.00 0.00 C ATOM 275 C ARG A 19 -4.560 2.291 -0.871 1.00 0.00 C ATOM 276 O ARG A 19 -5.234 2.050 -1.896 1.00 0.00 O ATOM 277 CB ARG A 19 -3.536 4.389 -1.952 1.00 0.00 C ATOM 278 CG ARG A 19 -3.638 4.105 -3.468 1.00 0.00 C ATOM 279 CD ARG A 19 -4.149 5.279 -4.318 1.00 0.00 C ATOM 280 NE ARG A 19 -5.224 4.884 -5.241 1.00 0.00 N ATOM 281 CZ ARG A 19 -5.197 3.956 -6.178 1.00 0.00 C ATOM 282 NH1 ARG A 19 -4.141 3.248 -6.468 1.00 0.00 N ATOM 283 NH2 ARG A 19 -6.288 3.734 -6.840 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.943 1.885 0.233 1.00 0.00 O ATOM 0 H ARG A 19 -1.518 2.928 -0.086 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.471 3.674 0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.432 4.947 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.689 5.061 -1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.654 3.813 -3.834 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.300 3.252 -3.618 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.512 6.068 -3.660 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.320 5.697 -4.889 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.103 5.393 -5.144 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.271 3.398 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.185 2.544 -7.205 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.130 4.269 -6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.305 3.024 -7.572 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 8.035 8.061 4.144 1.00 0.00 O ATOM 300 C5' DT B 20 7.820 9.463 4.241 1.00 0.00 C ATOM 301 C4' DT B 20 7.755 10.193 2.890 1.00 0.00 C ATOM 302 O4' DT B 20 9.030 10.316 2.270 1.00 0.00 O ATOM 303 C3' DT B 20 6.825 9.552 1.855 1.00 0.00 C ATOM 304 O3' DT B 20 5.886 10.533 1.420 1.00 0.00 O ATOM 305 C2' DT B 20 7.780 9.193 0.721 1.00 0.00 C ATOM 306 C1' DT B 20 8.812 10.304 0.866 1.00 0.00 C ATOM 307 N1 DT B 20 10.060 10.086 0.077 1.00 0.00 N ATOM 308 C2 DT B 20 10.109 10.610 -1.225 1.00 0.00 C ATOM 309 O2 DT B 20 9.160 11.154 -1.793 1.00 0.00 O ATOM 310 N3 DT B 20 11.292 10.469 -1.912 1.00 0.00 N ATOM 311 C4 DT B 20 12.423 9.844 -1.443 1.00 0.00 C ATOM 312 O4 DT B 20 13.412 9.793 -2.173 1.00 0.00 O ATOM 313 C5 DT B 20 12.306 9.288 -0.098 1.00 0.00 C ATOM 314 C7 DT B 20 13.492 8.575 0.522 1.00 0.00 C ATOM 315 C6 DT B 20 11.151 9.428 0.611 1.00 0.00 C ATOM 0 H5' DT B 20 8.621 9.900 4.838 1.00 0.00 H new ATOM 0 H5'' DT B 20 6.889 9.639 4.780 1.00 0.00 H new ATOM 0 H4' DT B 20 7.355 11.167 3.170 1.00 0.00 H new ATOM 0 H3' DT B 20 6.260 8.695 2.222 1.00 0.00 H new ATOM 0 H2' DT B 20 8.217 8.202 0.845 1.00 0.00 H new ATOM 0 H2'' DT B 20 7.291 9.206 -0.253 1.00 0.00 H new ATOM 0 HO5' DT B 20 8.065 7.672 5.043 1.00 0.00 H new ATOM 0 H1' DT B 20 8.469 11.258 0.465 1.00 0.00 H new ATOM 0 H3 DT B 20 11.334 10.863 -2.852 1.00 0.00 H new ATOM 0 H71 DT B 20 13.464 8.696 1.605 1.00 0.00 H new ATOM 0 H72 DT B 20 13.449 7.514 0.274 1.00 0.00 H new ATOM 0 H73 DT B 20 14.417 9.001 0.133 1.00 0.00 H new ATOM 0 H6 DT B 20 11.087 9.017 1.608 1.00 0.00 H new ATOM 329 P DA B 21 4.338 10.190 1.315 1.00 0.00 P ATOM 330 OP1 DA B 21 3.585 11.432 1.009 1.00 0.00 O ATOM 331 OP2 DA B 21 3.990 9.431 2.529 1.00 0.00 O ATOM 332 O5' DA B 21 4.318 9.261 0.020 1.00 0.00 O ATOM 333 C5' DA B 21 4.582 9.843 -1.252 1.00 0.00 C ATOM 334 C4' DA B 21 4.354 8.934 -2.467 1.00 0.00 C ATOM 335 O4' DA B 21 5.489 8.109 -2.716 1.00 0.00 O ATOM 336 C3' DA B 21 3.104 8.050 -2.348 1.00 0.00 C ATOM 337 O3' DA B 21 2.014 8.463 -3.172 1.00 0.00 O ATOM 338 C2' DA B 21 3.644 6.680 -2.750 1.00 0.00 C ATOM 339 C1' DA B 21 5.148 6.759 -2.466 1.00 0.00 C ATOM 340 N9 DA B 21 5.465 6.412 -1.060 1.00 0.00 N ATOM 341 C8 DA B 21 4.571 6.217 -0.040 1.00 0.00 C ATOM 342 N7 DA B 21 5.090 5.766 1.068 1.00 0.00 N ATOM 343 C5 DA B 21 6.456 5.719 0.762 1.00 0.00 C ATOM 344 C6 DA B 21 7.609 5.348 1.484 1.00 0.00 C ATOM 345 N6 DA B 21 7.615 4.952 2.736 1.00 0.00 N ATOM 346 N1 DA B 21 8.814 5.349 0.915 1.00 0.00 N ATOM 347 C2 DA B 21 8.902 5.724 -0.354 1.00 0.00 C ATOM 348 N3 DA B 21 7.920 6.119 -1.162 1.00 0.00 N ATOM 349 C4 DA B 21 6.702 6.097 -0.534 1.00 0.00 C ATOM 0 H5' DA B 21 5.618 10.183 -1.266 1.00 0.00 H new ATOM 0 H5'' DA B 21 3.955 10.728 -1.362 1.00 0.00 H new ATOM 0 H4' DA B 21 4.196 9.612 -3.305 1.00 0.00 H new ATOM 0 H3' DA B 21 2.665 8.085 -1.351 1.00 0.00 H new ATOM 0 H2' DA B 21 3.173 5.884 -2.174 1.00 0.00 H new ATOM 0 H2'' DA B 21 3.450 6.470 -3.802 1.00 0.00 H new ATOM 0 H1' DA B 21 5.703 6.054 -3.084 1.00 0.00 H new ATOM 0 H8 DA B 21 3.516 6.421 -0.146 1.00 0.00 H new ATOM 0 H61 DA B 21 8.495 4.700 3.187 1.00 0.00 H new ATOM 0 H62 DA B 21 6.740 4.896 3.257 1.00 0.00 H new ATOM 0 H2 DA B 21 9.892 5.707 -0.785 1.00 0.00 H new ATOM 361 P DC B 22 1.019 9.620 -2.663 1.00 0.00 P ATOM 362 OP1 DC B 22 -0.157 9.660 -3.559 1.00 0.00 O ATOM 363 OP2 DC B 22 1.790 10.874 -2.496 1.00 0.00 O ATOM 364 O5' DC B 22 0.546 9.051 -1.229 1.00 0.00 O ATOM 365 C5' DC B 22 0.105 9.864 -0.148 1.00 0.00 C ATOM 366 C4' DC B 22 -0.904 9.157 0.793 1.00 0.00 C ATOM 367 O4' DC B 22 -2.028 8.697 0.057 1.00 0.00 O ATOM 368 C3' DC B 22 -0.391 7.942 1.585 1.00 0.00 C ATOM 369 O3' DC B 22 -0.160 8.198 2.970 1.00 0.00 O ATOM 370 C2' DC B 22 -1.411 6.832 1.298 1.00 0.00 C ATOM 371 C1' DC B 22 -1.994 7.283 -0.044 1.00 0.00 C ATOM 372 N1 DC B 22 -1.266 6.895 -1.292 1.00 0.00 N ATOM 373 C2 DC B 22 -1.820 7.287 -2.519 1.00 0.00 C ATOM 374 O2 DC B 22 -2.817 8.011 -2.588 1.00 0.00 O ATOM 375 N3 DC B 22 -1.324 6.816 -3.687 1.00 0.00 N ATOM 376 C4 DC B 22 -0.293 6.003 -3.654 1.00 0.00 C ATOM 377 N4 DC B 22 0.124 5.576 -4.809 1.00 0.00 N ATOM 378 C5 DC B 22 0.310 5.555 -2.461 1.00 0.00 C ATOM 379 C6 DC B 22 -0.191 6.036 -1.297 1.00 0.00 C ATOM 0 H5' DC B 22 -0.357 10.767 -0.549 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.971 10.180 0.434 1.00 0.00 H new ATOM 0 H4' DC B 22 -1.133 9.938 1.518 1.00 0.00 H new ATOM 0 H3' DC B 22 0.608 7.648 1.264 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.940 5.851 1.230 1.00 0.00 H new ATOM 0 H2'' DC B 22 -2.174 6.767 2.074 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.952 6.779 -0.173 1.00 0.00 H new ATOM 0 H41 DC B 22 0.921 4.941 -4.861 1.00 0.00 H new ATOM 0 H42 DC B 22 -0.346 5.876 -5.663 1.00 0.00 H new ATOM 0 H5 DC B 22 1.135 4.859 -2.474 1.00 0.00 H new ATOM 0 H6 DC B 22 0.260 5.741 -0.361 1.00 0.00 H new ATOM 391 P DG B 23 -1.252 8.533 4.108 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.533 8.964 3.514 1.00 0.00 O ATOM 393 OP2 DG B 23 -0.567 9.414 5.074 1.00 0.00 O ATOM 394 O5' DG B 23 -1.484 7.177 4.930 1.00 0.00 O ATOM 395 C5' DG B 23 -2.671 6.395 4.841 1.00 0.00 C ATOM 396 C4' DG B 23 -2.395 4.884 4.802 1.00 0.00 C ATOM 397 O4' DG B 23 -1.075 4.680 4.323 1.00 0.00 O ATOM 398 C3' DG B 23 -2.515 4.122 6.134 1.00 0.00 C ATOM 399 O3' DG B 23 -3.784 3.524 6.410 1.00 0.00 O ATOM 400 C2' DG B 23 -1.514 2.983 5.914 1.00 0.00 C ATOM 401 C1' DG B 23 -0.516 3.513 4.879 1.00 0.00 C ATOM 402 N9 DG B 23 0.842 3.705 5.483 1.00 0.00 N ATOM 403 C8 DG B 23 1.557 2.769 6.190 1.00 0.00 C ATOM 404 N7 DG B 23 2.777 3.113 6.495 1.00 0.00 N ATOM 405 C5 DG B 23 2.902 4.391 5.953 1.00 0.00 C ATOM 406 C6 DG B 23 4.028 5.290 5.887 1.00 0.00 C ATOM 407 O6 DG B 23 5.182 5.137 6.291 1.00 0.00 O ATOM 408 N1 DG B 23 3.752 6.474 5.235 1.00 0.00 N ATOM 409 C2 DG B 23 2.538 6.767 4.720 1.00 0.00 C ATOM 410 N2 DG B 23 2.375 7.896 4.112 1.00 0.00 N ATOM 411 N3 DG B 23 1.466 5.995 4.801 1.00 0.00 N ATOM 412 C4 DG B 23 1.707 4.785 5.386 1.00 0.00 C ATOM 0 H5' DG B 23 -3.221 6.681 3.945 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.312 6.619 5.694 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.178 4.483 4.158 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.355 4.804 6.969 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.011 2.716 6.844 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.014 2.084 5.553 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.349 2.795 4.076 1.00 0.00 H new ATOM 0 H8 DG B 23 1.138 1.815 6.473 1.00 0.00 H new ATOM 0 H1 DG B 23 4.500 7.161 5.137 1.00 0.00 H new ATOM 0 H21 DG B 23 1.466 8.136 3.716 1.00 0.00 H new ATOM 0 H22 DG B 23 3.156 8.547 4.028 1.00 0.00 H new ATOM 424 P DC B 24 -5.133 4.368 6.600 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.819 5.544 7.432 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.185 3.432 7.057 1.00 0.00 O ATOM 427 O5' DC B 24 -5.519 4.809 5.127 1.00 0.00 O ATOM 428 C5' DC B 24 -5.979 6.103 4.764 1.00 0.00 C ATOM 429 C4' DC B 24 -6.025 6.234 3.231 1.00 0.00 C ATOM 430 O4' DC B 24 -5.408 5.126 2.563 1.00 0.00 O ATOM 431 C3' DC B 24 -7.436 6.325 2.661 1.00 0.00 C ATOM 432 O3' DC B 24 -8.008 7.619 2.714 1.00 0.00 O ATOM 433 C2' DC B 24 -7.138 5.867 1.253 1.00 0.00 C ATOM 434 C1' DC B 24 -6.219 4.680 1.480 1.00 0.00 C ATOM 435 N1 DC B 24 -7.053 3.453 1.735 1.00 0.00 N ATOM 436 C2 DC B 24 -7.764 2.909 0.656 1.00 0.00 C ATOM 437 O2 DC B 24 -7.731 3.405 -0.467 1.00 0.00 O ATOM 438 N3 DC B 24 -8.605 1.861 0.807 1.00 0.00 N ATOM 439 C4 DC B 24 -8.731 1.339 2.006 1.00 0.00 C ATOM 440 N4 DC B 24 -9.566 0.349 2.100 1.00 0.00 N ATOM 441 C5 DC B 24 -8.059 1.846 3.156 1.00 0.00 C ATOM 442 C6 DC B 24 -7.221 2.904 2.982 1.00 0.00 C ATOM 0 H5' DC B 24 -5.319 6.863 5.183 1.00 0.00 H new ATOM 0 H5'' DC B 24 -6.971 6.276 5.182 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.484 7.163 3.050 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.186 5.750 3.204 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.044 5.582 0.719 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.654 6.648 0.666 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.587 4.380 0.644 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.717 -0.107 3.000 1.00 0.00 H new ATOM 0 H42 DC B 24 -10.071 0.028 1.274 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.209 1.406 4.131 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.687 3.313 3.827 1.00 0.00 H new ATOM 454 P DC B 25 -9.548 7.842 2.399 1.00 0.00 P ATOM 455 OP1 DC B 25 -9.837 7.398 1.023 1.00 0.00 O ATOM 456 OP2 DC B 25 -9.867 9.243 2.759 1.00 0.00 O ATOM 457 O5' DC B 25 -10.307 6.853 3.383 1.00 0.00 O ATOM 458 C5' DC B 25 -10.337 7.040 4.790 1.00 0.00 C ATOM 459 C4' DC B 25 -10.646 5.727 5.525 1.00 0.00 C ATOM 460 O4' DC B 25 -11.880 5.159 5.116 1.00 0.00 O ATOM 461 C3' DC B 25 -9.588 4.632 5.327 1.00 0.00 C ATOM 462 O3' DC B 25 -8.567 4.755 6.309 1.00 0.00 O ATOM 463 C2' DC B 25 -10.394 3.362 5.586 1.00 0.00 C ATOM 464 C1' DC B 25 -11.863 3.775 5.426 1.00 0.00 C ATOM 465 N1 DC B 25 -12.541 2.941 4.389 1.00 0.00 N ATOM 466 C2 DC B 25 -12.403 3.204 3.012 1.00 0.00 C ATOM 467 O2 DC B 25 -11.673 4.085 2.554 1.00 0.00 O ATOM 468 N3 DC B 25 -13.071 2.471 2.092 1.00 0.00 N ATOM 469 C4 DC B 25 -13.814 1.466 2.512 1.00 0.00 C ATOM 470 N4 DC B 25 -14.421 0.799 1.575 1.00 0.00 N ATOM 471 C5 DC B 25 -13.937 1.097 3.878 1.00 0.00 C ATOM 472 C6 DC B 25 -13.275 1.850 4.792 1.00 0.00 C ATOM 0 H5' DC B 25 -11.090 7.786 5.043 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.376 7.430 5.127 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.670 6.029 6.572 1.00 0.00 H new ATOM 0 H3' DC B 25 -9.097 4.664 4.354 1.00 0.00 H new ATOM 0 H2' DC B 25 -10.127 2.576 4.880 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.202 2.971 6.585 1.00 0.00 H new ATOM 0 HO3' DC B 25 -7.907 4.041 6.186 1.00 0.00 H new ATOM 0 H1' DC B 25 -12.422 3.606 6.346 1.00 0.00 H new ATOM 0 H41 DC B 25 -15.016 0.006 1.817 1.00 0.00 H new ATOM 0 H42 DC B 25 -14.303 1.069 0.598 1.00 0.00 H new ATOM 0 H5 DC B 25 -14.535 0.249 4.178 1.00 0.00 H new ATOM 0 H6 DC B 25 -13.325 1.592 5.840 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 -0.058 -4.062 -0.344 1.00 0.00 ZN